(1R,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 441227
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3n(C4CC4)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)17-9-12-4-5-14(11-17)19(10-12)16(20)15-3-2-8-18(15)13-6-7-13/h2-3,8,12-14H,4-7,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: RQOARNBUCJCOQG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.099502765
• LogD (pH = 7.4): 0.09950296
• Log P: 0.09950296
• 摩尔折射率: 87.4177 cm^3
• 极化性: 34.231483 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.56
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2